4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane

C23H31ClF3N5O2S — CID 168963193

IUPAC4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane
SMILESC1CCOCC1.CNc1cnn(C2CCN(SN(C)c3ccc(C(F)(F)F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C18H21ClF3N5OS.C5H10O/c1-23-15-11-24-27(17(28)16(15)19)14-7-9-26(10-8-14)29-25(2)13-5-3-12(4-6-13)18(20,21)22;1-2-4-6-5-3-1/h3-6,11,14,23H,7-10H2,1-2H3;1-5H2
InChIKeyNGDLCGMTJYIZEC-UHFFFAOYSA-N
MW534.05 g/mol
LogP5.48
Rot. Bonds5

About 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane

4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane (PubChem CID 168963193) has the molecular formula C23H31ClF3N5O2S and a molecular weight of 534.05 g/mol. Its IUPAC name is 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane.

Molecular Properties

Compound Name4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane
PubChem CID168963193
Molecular FormulaC23H31ClF3N5O2S
Molecular Weight534.05 g/mol
Exact Mass533.18
IUPAC Name4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane
SMILESC1CCOCC1.CNc1cnn(C2CCN(SN(C)c3ccc(C(F)(F)F)cc3)CC2)c(=O)c1Cl
InChIInChI=1S/C18H21ClF3N5OS.C5H10O/c1-23-15-11-24-27(17(28)16(15)19)14-7-9-26(10-8-14)29-25(2)13-5-3-12(4-6-13)18(20,21)22;1-2-4-6-5-3-1/h3-6,11,14,23H,7-10H2,1-2H3;1-5H2
InChIKeyNGDLCGMTJYIZEC-UHFFFAOYSA-N
XLogP5.48
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.05
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane?
The IUPAC name of 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane (CID 168963193) is 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane.
What is the SMILES notation for 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane?
The canonical SMILES for 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane is C1CCOCC1.CNc1cnn(C2CCN(SN(C)c3ccc(C(F)(F)F)cc3)CC2)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane?
The InChIKey is NGDLCGMTJYIZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N5OS.C5H10O/c1-23-15-11-24-27(17(28)16(15)19)14-7-9-26(10-8-14)29-25(2)13-5-3-12(4-6-13)18(20,21)22;1-2-4-6-5-3-1/h3-6,11,14,23H,7-10H2,1-2H3;1-5H2.
What are the key properties of 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane?
4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane has a molecular weight of 534.05 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(methylamino)-2-[1-[N-methyl-4-(trifluoromethyl)anilino]sulfanylpiperidin-4-yl]pyridazin-3-one;oxane is sourced from PubChem (CID 168963193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).